Gaussian 09 GINC-KIMIK2021 CBGUSER 000253103 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 260.26829999999984 0 1 AuxInfo=1/0/N:15,17,12,9,16,11,19,8,10,7,14,18,13,20,4,2,5,3,6,1/CRV:5.3,13.3/rA:50SCCCCCCCCCCCC3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s3;s5s7;s2;s3;s4;s9s10;s6;s6;s3;s11s13;s6;s13;s14;s1s18s19;s2;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3989.inp" -scrdir="/scratch/" chk=000253103.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000253103 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 17 18 18 18 19 19 19 20 20 50 3 4 9 21 7 10 15 5 11 22 6 8 23 13 14 17 8 24 25 26 27 12 28 29 12 30 31 16 32 33 34 35 16 18 19 36 37 38 39 40 41 42 43 44 20 45 46 20 47 48 49 1.8397 1.3494 1.5613 1.533 1.5378 1.1213 1.5394 1.5527 1.5379 1.5545 1.5408 1.1149 1.5676 1.5454 1.1188 1.5269 1.5539 1.5406 1.5385 1.1054 1.1045 1.1098 1.1067 1.5492 1.0997 1.102 1.5482 1.0993 1.1014 1.4954 1.1086 1.1109 1.1015 1.1015 1.3398 1.5104 1.5337 1.1077 1.1064 1.094 1.0957 1.095 1.0896 1.0958 1.0953 1.0961 1.5254 1.1082 1.1134 1.5259 1.1095 1.1083 1.1143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 20 3 3 3 4 4 9 2 2 2 7 7 10 2 2 2 5 5 11 4 4 4 6 6 8 5 5 5 13 13 14 3 3 3 8 8 24 5 5 5 7 7 26 2 2 2 12 12 28 3 3 3 12 12 30 4 4 4 16 16 32 9 9 9 10 10 34 6 6 16 6 6 6 19 19 36 3 3 3 38 38 39 11 11 13 6 6 6 42 42 43 13 13 13 20 20 45 14 14 14 20 20 47 1 1 1 18 18 19 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 50 4 9 21 9 21 21 7 10 15 10 15 15 5 11 22 11 22 22 6 8 23 8 23 23 13 14 17 14 17 17 8 24 25 24 25 25 7 26 27 26 27 27 12 28 29 28 29 29 12 30 31 30 31 31 16 32 33 32 33 33 10 34 35 34 35 35 16 18 18 19 36 37 36 37 37 38 39 40 39 40 40 13 41 41 42 43 44 43 44 44 20 45 46 45 46 46 20 47 48 47 48 48 18 19 49 19 49 49 99.6927 111.3855 103.8103 107.6121 119.26 107.3434 106.8646 106.9734 101.4645 113.7953 115.57 110.1686 108.7439 108.4291 110.7858 110.0124 109.5801 109.2843 108.7314 110.248 112.8619 107.0342 111.6656 107.2802 107.4443 110.0025 107.6817 111.327 109.966 107.4698 110.4044 110.2205 110.2514 110.6251 110.0928 109.7377 105.8275 114.3969 109.5055 109.1433 108.8428 108.8362 105.7598 104.1018 111.9493 111.4342 111.7594 111.1316 106.5736 105.0185 112.1389 111.0873 111.6948 110.7591 106.245 112.7328 109.3393 110.2803 109.9614 108.7424 105.534 107.3887 110.6512 110.8837 110.8244 110.6075 106.5263 123.337 116.5395 120.0293 113.5397 109.1488 109.4552 109.246 109.1874 105.9872 111.0965 111.7199 111.3613 107.5663 107.6202 107.2643 124.3597 114.2046 121.4338 111.5928 111.4318 110.9991 107.5367 107.5721 107.5051 111.2918 110.7616 108.2024 110.4791 110.6506 105.2673 109.5401 109.8153 109.6927 110.9805 110.893 105.8594 109.6311 105.8214 108.8163 111.5973 110.3948 110.4448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 50 50 50 4 4 4 9 9 9 21 21 21 3 3 3 9 9 9 21 21 21 3 3 3 4 4 4 21 21 21 2 2 2 10 10 10 15 15 15 2 2 2 7 7 7 15 15 15 2 2 2 7 7 7 10 10 10 2 2 2 11 11 11 22 22 22 2 2 2 5 5 5 22 22 22 4 4 4 8 8 8 23 23 23 4 4 4 6 6 6 23 23 23 5 5 14 14 17 17 5 5 5 13 13 13 17 17 17 5 5 5 13 13 13 14 14 14 3 3 3 24 24 24 25 25 25 2 2 2 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 4 4 32 32 33 33 6 6 18 18 6 6 6 16 16 16 6 6 6 36 36 36 37 37 37 13 13 13 45 45 45 46 46 46 14 14 14 47 47 47 48 48 48 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 18 19 49 7 10 15 7 10 15 7 10 15 5 11 22 5 11 22 5 11 22 12 28 29 12 28 29 12 28 29 8 24 25 8 24 25 8 24 25 12 30 31 12 30 31 12 30 31 38 39 40 38 39 40 38 39 40 6 8 23 6 8 23 6 8 23 16 32 33 16 32 33 16 32 33 13 14 17 13 14 17 13 14 17 7 26 27 7 26 27 7 26 27 16 18 16 18 16 18 19 36 37 19 36 37 19 36 37 42 43 44 42 43 44 42 43 44 5 26 27 5 26 27 5 26 27 10 34 35 10 34 35 10 34 35 9 34 35 9 34 35 9 34 35 13 41 13 41 13 41 11 41 11 41 20 45 46 20 45 46 20 47 48 20 47 48 20 47 48 1 19 49 1 19 49 1 19 49 1 18 49 1 18 49 1 18 49 -64.73 174.7884 56.0955 -65.8782 172.6312 56.0305 164.5679 43.0773 -73.5234 51.5218 -69.9688 173.4305 60.8839 -178.8302 -58.5778 -178.2355 -57.9496 62.3028 -56.6787 63.6072 -176.1404 -34.8868 -155.7733 84.9781 -159.5069 79.6066 -39.642 78.6975 -42.189 -161.4376 59.0736 -62.6704 -179.381 171.1856 49.4416 -67.269 -65.0868 173.1692 56.4586 -34.34 -155.8304 85.4466 -149.6332 88.8764 -29.8466 85.8958 -35.5946 -154.3176 -179.8243 -59.6988 60.2235 -59.7014 60.424 -179.6536 67.9025 -171.972 -52.0497 -176.2868 -50.6543 67.3439 62.6796 -171.6879 -53.6897 -56.3692 69.2633 -172.7385 -164.0607 73.3018 -42.3101 -44.463 -167.1006 77.2876 74.9263 -47.7112 -163.3231 -48.3054 -168.1365 70.7124 -174.6128 65.5561 -55.5949 67.9101 -51.921 -173.072 48.131 -74.3413 170.3199 172.9952 50.5229 -64.8159 -69.6266 167.9011 52.5623 18.4755 -165.0597 136.9093 -46.6259 -102.8779 73.5869 169.4406 47.3086 -68.2775 49.5864 -72.5456 171.8683 -68.8331 169.0349 53.4488 55.7292 175.9603 -64.2515 176.2491 -63.5198 56.2684 -63.8165 56.4146 176.2028 -52.483 70.3489 -174.8393 69.3549 -167.8132 -53.0014 -174.5544 -51.7224 63.0894 13.2179 134.2916 -107.7286 134.2314 -104.6949 13.2849 -106.8514 14.2223 132.2021 13.5454 -107.4192 134.6657 135.3258 14.3612 -103.5539 -106.4595 132.5759 14.6608 14.7067 -165.7888 136.9951 -43.5004 -107.9099 71.5946 -1.3732 179.1565 -177.72 2.8097 50.0218 173.3419 -71.7538 -133.3895 -10.0694 104.8349 -56.4789 65.6431 -178.4134 65.5992 -172.2788 -56.3354 -178.909 -56.7869 59.1565 -171.821 -54.915 68.314 64.6977 -178.3963 -55.1672 -51.4791 65.4269 -171.3441 177.5908 58.3987 -64.8019 56.1683 -63.0238 173.7756 -61.1969 179.611 56.4104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 300 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 83130 LenC2= 15387 LenP2D= 49182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.14D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00201 0.00235 0.00270 0.00384 0.00449 0.00551 0.00585 0.00679 0.00782 0.00957 0.01324 0.01434 0.01647 0.01688 0.02244 0.02369 0.02535 0.02729 0.03140 0.03366 0.03672 0.03757 0.03893 0.04020 0.04078 0.04281 0.04361 0.04462 0.04581 0.04721 0.04775 0.04788 0.04809 0.04888 0.04964 0.05066 0.05218 0.05295 0.05357 0.05393 0.05418 0.05484 0.05544 0.05558 0.05593 0.05648 0.05833 0.06036 0.06128 0.06504 0.06607 0.06914 0.07004 0.07221 0.07460 0.07718 0.07943 0.07969 0.08032 0.08292 0.08573 0.08764 0.08969 0.09160 0.09332 0.09537 0.10351 0.10711 0.10929 0.11342 0.12693 0.13175 0.13569 0.14241 0.14880 0.15387 0.15845 0.15951 0.15990 0.16002 0.16015 0.16042 0.16111 0.16404 0.17119 0.17701 0.18618 0.19371 0.19785 0.21219 0.21333 0.22190 0.22693 0.25314 0.25777 0.26255 0.26477 0.26975 0.27043 0.27324 0.27610 0.28089 0.28170 0.28362 0.28423 0.28614 0.28926 0.29113 0.29290 0.29352 0.30166 0.31176 0.31526 0.31732 0.31986 0.32094 0.32219 0.32423 0.32502 0.32687 0.32752 0.32782 0.32803 0.32864 0.32944 0.33004 0.33077 0.33207 0.33236 0.33464 0.33509 0.33521 0.33572 0.33749 0.33822 0.34096 0.34164 0.34289 0.34336 0.34412 0.34757 0.35092 0.54534 RFO step: Lambda=-9.65391543D-08. 1 2 0.00077592 0.00000045 0.00000067 0.00000057 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 3.61532 2.62067 2.94840 2.91245 2.92693 2.10965 2.92306 2.93939 2.93644 2.95425 2.92344 2.09791 2.98217 2.94325 2.10762 2.91438 2.96452 2.95053 2.93457 2.09882 2.09545 2.08982 2.09179 2.96863 2.08766 2.09225 2.96556 2.08968 2.09385 2.85828 2.09525 2.10426 2.08854 2.08811 2.57161 2.88698 2.92326 2.09725 2.09118 2.09143 2.08573 2.08794 2.08056 2.08874 2.08557 2.08788 2.91686 2.09123 2.09604 2.90829 2.09301 2.09070 2.08889 1.67855 1.99562 1.81636 1.83768 2.08258 1.85128 1.86293 1.87682 1.75168 1.97661 2.02422 1.93201 1.89780 1.91166 1.93540 1.90860 1.91601 1.90664 1.88515 1.95927 1.96674 1.84096 1.96882 1.85053 1.86610 1.92533 1.89310 1.94661 1.88515 1.89831 1.91437 1.93563 1.90027 1.93897 1.91256 1.90914 1.86585 1.98711 1.91630 1.91083 1.89302 1.89806 1.85369 1.81508 1.96261 1.92939 1.95491 1.93789 1.86550 1.82876 1.96685 1.91254 1.95887 1.92413 1.87300 1.97166 1.91896 1.90692 1.91262 1.90873 1.84031 1.85150 1.93528 1.94263 1.93873 1.93496 1.86219 2.14594 2.03689 2.10030 1.99934 1.89069 1.90988 1.89524 1.89887 1.86521 1.91360 1.96985 1.94754 1.87718 1.87625 1.87568 2.17720 2.03547 2.07049 1.94636 1.94763 1.93508 1.87048 1.89000 1.87101 1.95040 1.91384 1.93440 1.92706 1.87565 1.86015 1.92269 1.93000 1.91448 1.90633 1.92291 1.86672 1.94938 1.87870 1.86207 1.93021 1.92612 1.91554 -1.03956 3.12163 1.06656 -1.06191 3.09801 1.07831 2.91962 0.79635 -1.22335 0.96300 -1.16027 3.10321 0.98195 3.09925 -1.10694 -3.13589 -1.01859 1.05840 -1.03506 1.08224 -3.12395 -0.59778 -2.71644 1.48331 -2.84773 1.31680 -0.76664 1.34052 -0.77814 -2.86158 0.99962 -1.10608 3.12686 2.94279 0.83710 -1.21315 -1.16788 3.00961 0.95936 -0.68191 -2.81665 1.38235 -2.69699 1.45146 -0.63273 1.39616 -0.73858 -2.82276 -3.13228 -1.04013 1.07422 -1.02300 1.06915 -3.09968 1.21987 -2.97117 -0.85681 -3.09462 -0.84868 1.18114 1.05961 -2.97764 -0.94782 -1.00451 1.24142 -3.01194 -2.86850 1.27211 -0.73970 -0.75376 -2.89634 1.37504 1.32362 -0.81895 -2.83076 -0.78384 -2.84532 1.32776 -3.02868 1.19302 -0.91709 1.21776 -0.84372 -2.95383 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0.00000 -0.00001 -0.00004 -0.00008 -0.00012 0.00001 -0.00004 0.00001 -0.00004 -0.00002 -0.00005 0.00001 0.00003 -0.00005 -0.00013 0.00004 0.00002 0.00011 -0.00001 0.00002 0.00003 0.00011 0.00004 -0.00005 0.00009 -0.00004 0.00007 -0.00010 0.00004 -0.00015 0.00004 -0.00010 0.00007 0.00008 0.00011 0.00003 -0.00009 -0.00017 0.00005 0.00008 -0.00010 0.00011 -0.00010 0.00003 0.00004 0.00001 -0.00010 0.00019 0.00014 0.00002 -0.00017 -0.00008 0.00002 -0.00007 -0.00006 0.00011 -0.00007 0.00006 0.00007 0.00007 -0.00010 -0.00003 -0.00008 0.00007 0.00003 -0.00020 0.00015 0.00000 0.00002 0.00000 -0.00021 0.00013 -0.00014 0.00007 0.00003 0.00010 -0.00003 0.00016 -0.00022 0.00002 -0.00007 0.00015 -0.00006 -0.00001 0.00010 -0.00018 0.00011 0.00004 0.00007 -0.00007 0.00000 0.00001 -0.00002 -0.00007 0.00011 -0.00012 0.00010 0.00012 -0.00016 0.00009 -0.00002 -0.00003 -0.00001 -0.00010 0.00017 -0.00007 -0.00005 -0.00008 0.00008 -0.00012 0.00011 0.00006 -0.00001 -0.00001 -0.00005 -0.00017 0.00010 0.00015 0.00007 0.00006 0.00001 -0.00009 -0.00014 0.00009 -0.00007 0.00004 0.00012 0.00007 0.00000 -0.00016 -0.00030 -0.00037 -0.00027 0.00008 0.00025 0.00023 0.00015 0.00032 0.00029 0.00024 0.00042 0.00039 -0.00036 -0.00048 -0.00042 -0.00043 -0.00055 -0.00050 -0.00053 -0.00065 -0.00060 0.00051 0.00060 0.00062 0.00053 0.00062 0.00065 0.00055 0.00063 0.00066 0.00007 -0.00004 -0.00004 -0.00014 -0.00025 -0.00025 -0.00005 -0.00016 -0.00016 -0.00104 -0.00106 -0.00118 -0.00095 -0.00097 -0.00109 -0.00103 -0.00105 -0.00118 -0.00134 -0.00139 -0.00144 -0.00121 -0.00125 -0.00131 -0.00123 -0.00127 -0.00133 0.00040 0.00046 0.00046 0.00041 0.00046 0.00047 0.00038 0.00043 0.00044 -0.00058 -0.00070 -0.00085 -0.00054 -0.00066 -0.00080 -0.00053 -0.00065 -0.00080 -0.00017 -0.00025 -0.00036 -0.00027 -0.00035 -0.00046 -0.00032 -0.00040 -0.00051 -0.00034 -0.00040 -0.00047 -0.00035 -0.00041 -0.00048 -0.00028 -0.00034 -0.00041 0.00012 -0.00038 0.00030 -0.00020 0.00012 -0.00038 0.00000 -0.00014 -0.00021 0.00000 -0.00014 -0.00020 0.00024 0.00010 0.00003 0.00000 -0.00024 -0.00017 -0.00016 -0.00040 -0.00032 -0.00027 -0.00051 -0.00043 0.00008 0.00018 0.00021 0.00007 0.00018 0.00021 0.00018 0.00028 0.00032 -0.00113 -0.00139 -0.00128 -0.00135 -0.00161 -0.00151 -0.00134 -0.00159 -0.00149 0.00134 0.00149 0.00149 0.00140 0.00155 0.00155 0.00160 0.00175 0.00175 0.00052 0.00058 0.00072 0.00077 0.00087 0.00092 -0.00030 -0.00035 0.00022 0.00016 0.00018 -0.00005 0.00010 -0.00030 -0.00053 -0.00038 0.00026 0.00024 0.00038 0.00032 0.00030 0.00045 0.00043 0.00041 0.00056 0.00000 0.00005 -0.00011 0.00013 0.00018 0.00003 -0.00001 0.00004 -0.00012 -0.00026 -0.00024 -0.00017 -0.00032 -0.00030 -0.00023 -0.00029 -0.00027 -0.00020 3.61489 2.62077 2.94829 2.91247 2.92694 2.10972 2.92294 2.93935 2.93638 2.95426 2.92333 2.09789 2.98225 2.94313 2.10767 2.91437 2.96448 2.95038 2.93448 2.09881 2.09542 2.08984 2.09175 2.96868 2.08763 2.09223 2.96537 2.08968 2.09383 2.85829 2.09518 2.10430 2.08854 2.08809 2.57157 2.88690 2.92313 2.09726 2.09114 2.09144 2.08569 2.08792 2.08052 2.08875 2.08560 2.08783 2.91673 2.09127 2.09605 2.90840 2.09301 2.09072 2.08893 1.67866 1.99567 1.81631 1.83777 2.08254 1.85135 1.86283 1.87686 1.75153 1.97665 2.02412 1.93208 1.89788 1.91177 1.93543 1.90851 1.91584 1.90668 1.88523 1.95917 1.96686 1.84085 1.96885 1.85056 1.86611 1.92523 1.89328 1.94675 1.88518 1.89814 1.91429 1.93565 1.90020 1.93891 1.91267 1.90908 1.86591 1.98718 1.91636 1.91073 1.89299 1.89798 1.85376 1.81512 1.96241 1.92954 1.95492 1.93790 1.86550 1.82854 1.96698 1.91240 1.95894 1.92416 1.87310 1.97163 1.91912 1.90670 1.91264 1.90866 1.84045 1.85144 1.93527 1.94273 1.93855 1.93506 1.86223 2.14602 2.03681 2.10030 1.99935 1.89067 1.90981 1.89535 1.89875 1.86530 1.91373 1.96969 1.94763 1.87717 1.87621 1.87568 2.17711 2.03564 2.07042 1.94631 1.94756 1.93515 1.87035 1.89011 1.87107 1.95038 1.91383 1.93435 1.92690 1.87575 1.86030 1.92276 1.93005 1.91449 1.90624 1.92277 1.86680 1.94930 1.87874 1.86219 1.93028 1.92611 1.91538 -1.03986 3.12125 1.06629 -1.06182 3.09826 1.07853 2.91976 0.79667 -1.22306 0.96324 -1.15986 3.10360 0.98159 3.09878 -1.10736 -3.13632 -1.01914 1.05791 -1.03559 1.08159 -3.12455 -0.59727 -2.71585 1.48393 -2.84719 1.31742 -0.76599 1.34107 -0.77751 -2.86092 0.99969 -1.10611 3.12682 2.94265 0.83685 -1.21340 -1.16794 3.00945 0.95919 -0.68295 -2.81771 1.38116 -2.69794 1.45049 -0.63382 1.39512 -0.73963 -2.82394 -3.13363 -1.04152 1.07278 -1.02421 1.06790 -3.10099 1.21864 -2.97244 -0.85814 -3.09421 -0.84822 1.18160 1.06001 -2.97718 -0.94735 -1.00414 1.24185 -3.01150 -2.86909 1.27140 -0.74054 -0.75430 -2.89700 1.37424 1.32309 -0.81961 -2.83156 -0.78401 -2.84557 1.32740 -3.02896 1.19267 -0.91755 1.21744 -0.84412 -2.95434 0.86373 -1.26236 2.99211 3.10468 0.97858 -1.05013 -1.15097 3.00613 0.97741 0.24406 -2.90901 2.31059 -0.84248 -1.89611 1.23400 2.96915 0.85072 -1.17683 0.88232 -1.23611 3.01952 -1.18388 2.98088 0.95333 1.23426 -2.95787 -0.87345 -2.92179 -0.83074 1.25368 -0.86365 1.22740 -2.97136 -0.94741 1.19156 -3.08283 1.15098 -2.99323 -0.98443 -3.09190 -0.95292 1.05588 0.16334 2.26983 -1.94313 2.28691 -1.88979 0.18043 -1.91215 0.19434 2.26456 0.32926 -1.77510 2.44069 2.46925 0.36488 -1.70251 -1.72686 2.45197 0.38457 0.23272 -2.90205 2.37902 -0.75575 -1.89472 1.25369 0.03377 -3.11477 -3.09594 0.03871 0.90883 3.05130 -1.18284 -2.24392 -0.10145 1.94759 -0.99390 1.11502 -3.11332 1.12195 -3.05232 -0.99747 -3.13710 -1.02818 1.02667 -3.04131 -0.94931 1.17345 1.10687 -3.08432 -0.96155 -0.91552 1.17648 -2.98394 3.12635 0.99248 -1.13661 1.00322 -1.13066 3.02344 -1.04235 3.10697 0.97788 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000011 0.005167 0.000776 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.426253e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 17 18 18 18 19 19 19 20 20 50 3 4 9 21 7 10 15 5 11 22 6 8 23 13 14 17 8 24 25 26 27 12 28 29 12 30 31 16 32 33 34 35 16 18 19 36 37 38 39 40 41 42 43 44 20 45 46 20 47 48 49 1.9131 1.3868 1.5602 1.5412 1.5489 1.1164 1.5468 1.5555 1.5539 1.5633 1.547 1.1102 1.5781 1.5575 1.1153 1.5422 1.5688 1.5614 1.5529 1.1106 1.1089 1.1059 1.1069 1.5709 1.1047 1.1072 1.5693 1.1058 1.108 1.5125 1.1088 1.1135 1.1052 1.105 1.3608 1.5277 1.5469 1.1098 1.1066 1.1067 1.1037 1.1049 1.101 1.1053 1.1036 1.1049 1.5435 1.1066 1.1092 1.539 1.1076 1.1064 1.1054 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 20 3 3 3 4 4 9 2 2 2 7 7 10 2 2 2 5 5 11 4 4 4 6 6 8 5 5 5 13 13 14 3 3 3 8 8 24 5 5 5 7 7 26 2 2 2 12 12 28 3 3 3 12 12 30 4 4 4 16 16 32 9 9 9 10 10 34 6 6 16 6 6 6 19 19 36 3 3 3 38 38 39 11 11 13 6 6 6 42 42 43 13 13 13 20 20 45 14 14 14 20 20 47 1 1 1 18 18 19 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 50 4 9 21 9 21 21 7 10 15 10 15 15 5 11 22 11 22 22 6 8 23 8 23 23 13 14 17 14 17 17 8 24 25 24 25 25 7 26 27 26 27 27 12 28 29 28 29 29 12 30 31 30 31 31 16 32 33 32 33 33 10 34 35 34 35 35 16 18 18 19 36 37 36 37 37 38 39 40 39 40 40 13 41 41 42 43 44 43 44 44 20 45 46 45 46 46 20 47 48 47 48 48 18 19 49 19 49 49 96.1738 114.3408 104.0698 105.2915 119.3232 106.0704 106.7379 107.5337 100.3642 113.2511 115.9794 110.6962 108.7359 109.5303 110.8904 109.3549 109.7793 109.2423 108.0111 112.2577 112.6861 105.479 112.8051 106.0273 106.9198 110.3134 108.4665 111.5325 108.0113 108.7653 109.6853 110.9033 108.8774 111.0947 109.5818 109.3859 106.9051 113.853 109.7956 109.4827 108.4622 108.7505 106.2084 103.9967 112.4493 110.5459 112.0082 111.0326 106.8853 104.7799 112.6923 109.5804 112.2353 110.2446 107.315 112.968 109.9484 109.2583 109.5849 109.3621 105.4419 106.0828 110.8833 111.3044 111.0809 110.8648 106.6958 122.9534 116.705 120.3386 114.5535 108.3284 109.4282 108.5893 108.7972 106.8685 109.6414 112.8639 111.5857 107.5547 107.5009 107.4687 124.7446 116.6241 118.6302 111.5182 111.5912 110.8717 107.1704 108.289 107.2007 111.7495 109.6551 110.833 110.4125 107.4667 106.5788 110.1617 110.5808 109.6916 109.2245 110.1746 106.955 111.6911 107.6415 106.6889 110.5931 110.3583 109.7521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 50 50 50 4 4 4 9 9 9 21 21 21 3 3 3 9 9 9 21 21 21 3 3 3 4 4 4 21 21 21 2 2 2 10 10 10 15 15 15 2 2 2 7 7 7 15 15 15 2 2 2 7 7 7 10 10 10 2 2 2 11 11 11 22 22 22 2 2 2 5 5 5 22 22 22 4 4 4 8 8 8 23 23 23 4 4 4 6 6 6 23 23 23 5 5 14 14 17 17 5 5 5 13 13 13 17 17 17 5 5 5 13 13 13 14 14 14 3 3 3 24 24 24 25 25 25 2 2 2 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 4 4 32 32 33 33 6 6 18 18 6 6 6 16 16 16 6 6 6 36 36 36 37 37 37 13 13 13 45 45 45 46 46 46 14 14 14 47 47 47 48 48 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 18 19 49 7 10 15 7 10 15 7 10 15 5 11 22 5 11 22 5 11 22 12 28 29 12 28 29 12 28 29 8 24 25 8 24 25 8 24 25 12 30 31 12 30 31 12 30 31 38 39 40 38 39 40 38 39 40 6 8 23 6 8 23 6 8 23 16 32 33 16 32 33 16 32 33 13 14 17 13 14 17 13 14 17 7 26 27 7 26 27 7 26 27 16 18 16 18 16 18 19 36 37 19 36 37 19 36 37 42 43 44 42 43 44 42 43 44 5 26 27 5 26 27 5 26 27 10 34 35 10 34 35 10 34 35 9 34 35 9 34 35 9 34 35 13 41 13 41 13 41 11 41 11 41 20 45 46 20 45 46 20 47 48 20 47 48 20 47 48 1 19 49 1 19 49 1 19 49 1 18 49 1 18 49 1 18 -59.5625 178.8561 61.1092 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.26829999999984 AuxInfo=1/0/N:15,17,12,9,16,11,19,8,10,7,14,18,13,20,4,2,5,3,6,1/CRV:5.3,13.3/rA:50SCCCCCCCCCCCC3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s3;s5s7;s2;s3;s4;s9s10;s6;s6;s3;s11s13;s6;s13;s14;s1s18s19;s2;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.356032 0.000000 9.049616 1.561323 0.000000 6.938553 1.533001 2.556046 0.000000 6.105239 2.504650 2.988241 1.554499 0.000000 4.665112 3.900296 4.397229 2.561366 1.567615 0.000000 8.485653 2.492163 1.539424 3.015141 2.592190 3.969049 0.000000 7.027744 2.912726 2.524715 2.582876 1.545368 2.575719 1.538543 0.000000 9.501708 1.537787 2.439013 2.649411 3.954300 5.202922 3.780315 4.385085 0.000000 10.490979 2.410900 1.552737 3.815980 4.396590 5.877023 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2.462275 3.090270 0.000000 8.690474 2.745453 2.183951 3.441635 2.926487 4.379098 1.105360 2.181151 4.010813 2.804982 4.599833 3.965052 5.410111 4.708968 3.485073 5.481181 5.112146 6.765764 6.241854 6.906289 2.398879 4.118499 2.793915 0.000000 9.165286 3.474258 2.188064 4.016209 3.532195 4.742433 1.104505 2.175964 4.599270 2.943562 5.465692 4.365880 6.020562 5.119379 2.747494 6.272961 4.954187 7.313299 6.588635 7.494396 3.656454 4.252129 3.892049 1.762872 0.000000 7.102588 3.438159 2.840736 2.947367 2.182928 2.739043 2.168354 1.109817 4.752023 4.320757 4.356162 5.247840 4.139464 3.342902 2.740007 4.700905 2.556230 5.265825 4.636800 5.556977 3.947606 2.837463 3.079895 3.081531 2.446223 0.000000 6.801593 3.873598 3.477447 3.522592 2.175934 2.846863 2.165970 1.106714 5.382868 4.758527 4.686353 5.810488 4.262413 2.710918 4.042867 4.923073 3.414484 5.306301 4.165857 5.179933 3.876636 3.921195 2.431003 2.458536 2.517933 1.767401 0.000000 9.597151 2.199639 3.398448 3.101097 4.416434 5.594739 4.578902 5.098662 1.099719 3.344432 3.057232 2.207362 5.513057 6.816844 4.164912 4.536348 6.195303 6.937536 8.032301 7.883651 2.396196 3.570979 4.461221 4.615579 5.480388 5.582973 6.026744 0.000000 9.523796 2.194925 2.903374 2.821872 4.281312 5.308517 4.330264 4.741592 1.101984 3.150180 3.273629 2.201185 5.414197 6.699144 2.986628 4.629820 5.463101 6.822009 7.878040 7.888560 3.069958 2.708339 4.752574 4.778041 5.074165 4.874541 5.813319 1.764969 0.000000 11.257340 3.377496 2.214931 4.662699 5.188023 6.599448 3.135951 4.501133 3.349754 1.099286 5.875346 2.205331 7.451691 7.474101 2.608343 7.161745 6.742488 8.923926 8.942970 9.510583 3.764097 4.770448 5.529400 3.474126 3.087555 4.681835 5.277495 4.258446 3.774953 0.000000 10.705393 2.872716 2.203353 4.303609 4.644618 6.194985 2.709063 4.155828 3.142687 1.101422 5.320588 2.195157 6.958687 6.899390 3.441455 6.617694 6.735740 8.444034 8.414656 8.889180 2.703748 4.815807 4.629961 2.464045 3.008181 4.740272 4.776101 3.756928 3.999644 1.760392 0.000000 7.278577 2.880751 4.285900 2.175838 3.482140 3.928080 5.078738 4.743440 2.931417 5.119607 1.108579 4.478593 3.303263 5.320844 4.639409 2.144105 4.470251 4.540155 6.173601 5.739916 3.311823 2.420158 3.742059 5.347583 6.094506 5.043104 5.616096 2.722626 2.795747 6.009114 5.642494 0.000000 6.969886 2.651653 4.152480 2.189659 2.923341 3.641289 4.552221 4.269371 3.207350 4.931366 1.110876 4.547242 3.138443 4.678019 5.017948 2.130244 4.717840 4.445686 5.673081 5.266710 2.443400 3.086181 2.636199 4.476181 5.652988 4.927127 4.921800 2.855433 3.648111 5.970657 5.114186 1.767090 0.000000 11.490928 3.283418 3.117557 4.557118 5.682664 6.997439 4.570913 5.608189 2.194767 2.196073 5.298450 1.101540 7.404738 8.186617 3.343960 6.734947 7.163705 8.881138 9.545062 9.769400 3.825731 4.585646 6.019176 4.869843 4.965696 5.793738 6.585347 2.853137 2.348808 2.360112 2.997537 5.011585 5.387057 0.000000 11.350610 3.095869 3.309550 4.566047 5.533884 6.987148 4.470343 5.602852 2.197670 2.193277 5.080858 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9.386377 8.905574 5.050677 5.280158 9.297758 9.423925 4.072403 4.231738 8.016372 6.351974 7.723943 3.379506 3.846119 2.224862 3.443009 1.776334 0.000000 2.921710 6.854298 7.193662 5.511749 4.380237 2.916608 6.417352 4.881331 8.173311 8.682698 5.751056 9.262873 3.350403 2.196419 7.353617 4.709266 2.881986 2.806933 1.107575 2.172045 7.030714 5.536586 4.714460 6.740335 6.921823 4.836685 4.550638 8.530010 8.202150 9.337450 8.848828 6.581299 6.316692 9.909077 9.992765 3.098194 2.511692 7.846432 6.495144 8.138535 5.288276 3.033252 2.376603 3.930327 3.823204 2.623034 0.000000 2.957035 7.233747 7.604802 6.060132 4.729431 3.564507 6.615879 5.217612 8.651482 8.967536 6.196461 9.650541 3.966199 2.184111 8.084338 5.207127 4.153529 3.497727 1.106351 2.183344 7.134890 6.388038 4.656054 6.657288 7.133502 5.502840 4.626569 8.912587 8.896049 9.676332 8.912404 7.172601 6.469824 10.438260 10.240618 2.484452 2.496618 8.551202 7.394661 8.946680 5.745192 4.221953 3.956286 5.228084 4.345643 3.807045 1.779164 0.000000 2.469139 6.664285 7.521729 5.417565 4.531579 3.454299 6.901777 5.658745 7.856819 8.760156 4.928697 9.077145 2.858436 2.810907 8.175847 3.698170 4.522806 2.188963 2.177218 1.105395 6.461171 5.895823 4.229724 6.810455 7.722847 6.130620 5.446070 7.822064 8.125948 9.665510 8.679768 5.808026 5.052737 9.923099 9.519622 2.614685 3.806799 8.907467 7.562304 8.832761 3.862245 5.129305 4.336054 5.323844 2.504887 3.077560 3.085925 2.493349 0.000000 1.386800 8.751523 9.691391 7.332883 6.718657 5.364905 9.242367 7.886517 9.754038 11.003305 6.637575 11.136894 4.424174 5.008618 10.087700 5.150294 5.882723 2.980940 3.806536 2.480726 8.728763 7.527822 6.661014 9.306632 10.048919 8.109619 7.767448 9.655114 9.799441 11.900610 11.065344 7.226422 6.964469 11.869782 11.633513 5.175480 5.918360 10.867837 9.311207 10.621455 4.862834 6.593892 5.214492 6.565454 2.676896 3.226439 4.069680 4.086182 2.697140 0.000000 0.8566744 0.1489548 0.1368208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 254 254 254 255 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 83130 LenC2= 15307 LenP2D= 48774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.65D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 254 254 254 254 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1138.46806623795 -1138.58779253203 -0.119726294085 -1138.92391398979 -0.336121457758 -1138.92121729925 0.002696690540 -1138.93638163626 -0.015164337013 -1138.93886366858 -0.002482032320 -1138.93890558348 -0.000041914895 -1138.93890730521 -0.000001721728 -1138.93902802877 -0.000120723565 -1138.93902915909 -0.000001130317 -1138.93902913493 0.000000024163 -1138.93902920293 -0.000000068008 -1138.93902920657 -0.000000003638 -1138.93902920731 -0.000000000734 -1138.93902920736 -0.000000000054 -1138.93902920735 0.000000000012 -1138.93902921 16 1.134456110541e+03 -6.315398938722e+03 2.216538195683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644839. IVT= 237338 IEndB= 237338 NGot= 939524096 MDV= 289611678 LenX= 289611678 LenY= 289539413 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.59900313e-01 2.38264710e-01 -2.25423928e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025371978 -0.018355183 0.007297719 -0.001586989 -0.003172071 0.005395093 -0.003903066 -0.001864092 -0.012348499 -0.001527694 0.003496448 -0.006663688 0.001288842 0.001520792 0.003661984 -0.005010573 -0.000406587 -0.007862902 -0.003129264 -0.003338386 0.000390515 0.003134753 -0.007233724 0.000249344 0.003284606 0.004506015 -0.000262488 0.001876716 -0.004956660 -0.000768325 -0.007823934 0.000963151 0.002744245 -0.010060298 0.005629620 0.000831166 0.010612935 -0.005024251 -0.000645657 -0.000250907 -0.005095873 -0.000586184 0.003785865 0.005309780 0.001455141 -0.012168484 0.012798851 -0.003475140 0.000526787 -0.002404284 0.004667243 -0.004677203 0.005793703 0.007179851 -0.002614804 -0.009947209 -0.002869461 -0.001881551 0.003865455 -0.004311215 -0.000327539 -0.002613957 0.004073482 -0.000783310 0.001928560 -0.005120207 -0.000089080 0.000881965 0.003377440 -0.000436747 0.002819758 -0.002577938 -0.000414110 -0.003323059 0.001249396 -0.001983172 0.000002397 -0.003942705 -0.000350528 -0.000471408 -0.000094587 0.000451172 0.003402391 -0.001099299 0.001104422 -0.000305553 0.003343972 -0.002357735 -0.003035121 0.002280118 0.002068249 -0.000418307 -0.004213485 -0.000077939 0.000884116 -0.000353834 -0.002266823 -0.000399020 -0.001351277 -0.002189256 0.001160891 0.001450187 -0.001518095 0.001272038 -0.001643203 0.000059624 0.001636298 -0.000917549 0.000455710 -0.000066252 0.000866098 -0.003706216 -0.006864155 -0.000228962 0.003354010 -0.001000428 0.004191379 -0.003760208 0.004614197 0.003547274 0.008141915 0.004309701 0.000160273 0.000747511 -0.005328991 0.001384097 0.004564743 -0.000034562 0.002836988 -0.001835592 0.003497816 0.003353894 -0.001518870 -0.000555408 -0.001135362 0.004796230 -0.003515910 -0.003645587 0.001539471 0.003287554 -0.000504700 0.000299782 0.001980236 -0.000226078 -0.000969169 -0.002576722 0.005098879 0.001753834 0.016745438 -0.004237444 0.025371978 0.004830369 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1138.95016806096 -1138.95018000131 -0.000011940359 -1138.95017995137 0.000000049944 -1138.95018005270 -0.000000101330 -1138.95018005458 -0.000000001874 -1138.95018005490 -0.000000000330 -1138.95018005495 -0.000000000045 -1138.95018005500 -0.000000000053 -1138.95018006 8 1.133690034013e+03 -6.267802829238e+03 2.193163745831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644839. IVT= 237338 IEndB= 237338 NGot= 939524096 MDV= 289611678 LenX= 289611678 LenY= 289539413 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.066569 -9.931228 -9.912455 -9.897972 -9.897795 -9.896114 -9.896034 -9.894321 -9.892404 -9.891886 -9.889818 -9.889073 -9.886895 -9.885993 -9.884142 -9.883971 -9.882917 -9.881809 -9.880077 -9.875664 -7.668567 -5.691866 -5.687230 -5.677121 -0.783834 -0.767668 -0.734934 -0.708860 -0.695342 -0.682304 -0.655764 -0.640176 -0.635256 -0.609386 -0.603098 -0.595609 -0.563897 -0.541059 -0.532768 -0.503718 -0.497431 -0.489750 -0.468665 -0.441045 -0.424923 -0.421135 -0.412381 -0.408920 -0.395356 -0.391973 -0.387166 -0.376371 -0.370308 -0.368585 -0.357162 -0.351633 -0.344863 -0.342546 -0.334322 -0.329673 -0.328359 -0.323095 -0.316057 -0.310482 -0.306635 -0.299279 -0.294324 -0.289003 -0.286128 -0.280392 -0.275908 -0.270900 -0.266163 -0.265654 -0.258919 -0.255444 -0.238035 -0.230635 -0.200424 -0.192282 -0.015323 0.011012 0.032166 0.070234 0.077703 0.084026 0.089490 0.094683 0.099049 0.101708 0.107872 0.111538 0.114495 0.121221 0.126828 0.128433 0.133534 0.136613 0.138272 0.142345 0.143516 0.149728 0.151595 0.154206 0.157207 0.160207 0.166191 0.174758 0.179141 0.181708 0.187492 0.188671 0.194173 0.197987 0.202812 0.205206 0.207268 0.210723 0.216043 0.221375 0.228510 0.233035 0.237580 0.240785 0.247154 0.252567 0.256444 0.261759 0.262278 0.269539 0.274137 0.281029 0.291816 0.298507 0.301097 0.305558 0.311188 0.313928 0.325233 0.328924 0.341885 0.344631 0.354033 0.356392 0.364746 0.369240 0.374465 0.387618 0.389686 0.395089 0.399377 0.405006 0.410365 0.426246 0.428648 0.435819 0.437521 0.444099 0.450261 0.455869 0.463921 0.465798 0.477377 0.488768 0.493678 0.497893 0.508268 0.510878 0.518035 0.529195 0.537450 0.544421 0.549024 0.566388 0.572509 0.584316 0.585805 0.596045 0.604862 0.614634 0.625770 0.636488 0.650380 0.672424 0.673505 0.705878 0.719970 0.743058 0.754136 0.763320 0.770034 0.808075 0.840644 0.869215 0.890344 0.894637 0.904892 0.920660 0.926065 0.942566 0.955194 0.965950 0.977649 0.980011 0.999235 1.008722 1.019650 1.021862 1.032091 1.037644 1.048417 1.080113 1.088325 1.095281 1.101543 1.113692 1.116612 1.127775 1.141131 1.142235 1.146984 1.160412 1.171860 1.187266 1.192662 1.196469 1.210766 1.226863 1.251690 1.264859 1.278184 1.298178 1.318455 1.337820 1.349667 1.375023 1.405303 1.450089 1.450859 1.474836 1.504706 1.544110 1.631946 1.648162 5.129049 5.167806 5.210614 7.377575 22.416634 22.518521 22.553521 22.604794 22.607143 22.615841 22.635984 22.647557 22.657869 22.665847 22.678824 22.693833 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0.51447 0.26859 0.50933 0.25747 0.51259 0.26554 0.51285 0.26298 0.51360 0.21172 0.49380 0.41073 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 S C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.031057 -0.099748 0.445308 -0.176258 -0.083194 0.270152 -0.532841 -0.539373 -0.565422 -0.566225 -0.499611 -0.421904 0.483788 -0.515262 -0.821135 -0.486187 -0.830752 -0.570836 -0.377383 -0.513747 0.189233 0.242836 0.190966 0.197872 0.203698 0.226957 0.210924 0.211367 0.227352 0.217019 0.213937 0.220120 0.213063 0.213704 0.208940 0.207855 0.216265 0.213981 0.226310 0.229732 0.208242 0.223422 0.225433 0.226128 0.216935 0.233199 0.221875 0.224170 0.274688 0.095463 0.00000 -8.59406686e-01 2.15447138e-01 -1.91048091e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1844 0.5476 -0.4856 2.3037 -149.2146 -127.9042 -132.1763 5.0231 -1.6476 -1.1157 -12.7829 8.5275 4.2554 5.0231 -1.6476 -1.1157 -251.0897 8.7861 -7.3028 -25.2944 41.5370 -4.2246 -48.7697 1.4134 -2.7437 -2.2735 -9951.8827 -1419.6292 -616.4490 279.1627 -3.1031 10.8432 3.6849 40.1993 14.4904 -1656.8735 -1636.3945 -350.4797 -26.6450 1.3569 -19.3598 0 -1138.9501801 4.768E-9 1.87E-5 -9.5037549,6.3399969,3.1637579,3.7345479,-1.2249392,-0.8294599 C01 [X(C19H30S1)] -0.8594067 0.2154471 -0.1910481 @ -0.000071889 -0.000007174 -0.000000409 -0.000006366 -0.000032985 0.000021488 0.000043259 0.000019027 0.000007941 0.000021038 0.000021437 -0.000023925 -0.000019823 -0.000017505 0.000019046 -0.000013090 -0.000047875 0.000002335 -0.000007996 0.000002282 0.000001054 0.000015722 0.000024270 -0.000020755 0.000015465 0.000007904 0.000008335 -0.000026288 -0.000002256 -0.000003219 -0.000013159 -0.000009686 0.000038337 -0.000002752 -0.000014172 -0.000010949 0.000020764 -0.000005513 -0.000018827 0.000040778 0.000002776 0.000008522 -0.000014342 0.000013128 -0.000000395 -0.000018982 0.000023917 -0.000003615 -0.000024314 0.000037565 0.000002939 0.000004064 -0.000014729 0.000025784 -0.000068538 -0.000048833 0.000012172 0.000060516 0.000043586 0.000038948 -0.000008396 0.000020476 -0.000032526 -0.000012838 0.000003576 -0.000004093 -0.000007188 0.000018055 -0.000015724 -0.000002793 0.000008246 0.000000511 0.000005899 0.000014843 0.000001597 -0.000012730 -0.000000967 -0.000004685 -0.000016483 0.000020834 -0.000006309 0.000005883 -0.000022712 0.000003862 -0.000009536 0.000003703 -0.000000710 0.000001184 0.000009410 -0.000013138 0.000024997 0.000015456 0.000003537 0.000019887 -0.000010349 -0.000004620 0.000002918 -0.000019182 -0.000008487 0.000012536 -0.000012389 0.000000556 -0.000001612 -0.000002095 0.000002790 -0.000001616 -0.000000001 0.000002343 0.000012347 0.000012612 0.000013525 -0.000006802 0.000003831 0.000008610 -0.000013009 -0.000006185 -0.000026924 0.000005460 -0.000016484 -0.000003426 0.000008908 -0.000024587 0.000019282 0.000017912 -0.000000729 -0.000005423 0.000016766 -0.000009871 -0.000002827 0.000018595 -0.000014060 -0.000012625 0.000001866 0.000002087 -0.000010927 -0.000007591 -0.000019138 0.000007822 0.000003909 0.000014979 0.000002194 0.000003027 0.000007059 -0.000016981 -0.000003170 -0.000007638 -0.000007067 0.000007605 0.000016054 0.000005056 260.26829999999984 AuxInfo=1/0/N:15,17,12,9,16,11,19,8,10,7,14,18,13,20,4,2,5,3,6,1/CRV:5.3,13.3/rA:50SCCCCCCCCCCCC3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s3;s5s7;s2;s3;s4;s9s10;s6;s6;s3;s11s13;s6;s13;s14;s1s18s19;s2;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000253103 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C19H30S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.26829999999984 0 1 AuxInfo=1/0/N:15,17,12,9,16,11,19,8,10,7,14,18,13,20,4,2,5,3,6,1/CRV:5.3,13.3/rA:50SCCCCCCCCCCCC3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s3;s5s7;s2;s3;s4;s9s10;s6;s6;s3;s11s13;s6;s13;s14;s1s18s19;s2;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22104.inp" -scrdir="/scratch/" chk=000253103-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000253103 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000239 0.000053 0.032218 0.008433 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.841448e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1801.9988483245 268 612 268 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.26829999999984 AuxInfo=1/0/N:15,17,12,9,16,11,19,8,10,7,14,18,13,20,4,2,5,3,6,1/CRV:5.3,13.3/rA:50SCCCCCCCCCCCC3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s3;s5s7;s2;s3;s4;s9s10;s6;s6;s3;s11s13;s6;s13;s14;s1s18s19;s2;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.537827 0.000000 9.282449 1.560225 0.000000 7.115098 1.541203 2.606110 0.000000 6.270348 2.535789 3.031893 1.563321 0.000000 4.820651 3.955208 4.488835 2.608309 1.578096 0.000000 8.671446 2.506209 1.546815 3.035207 2.606433 4.010850 0.000000 7.232600 2.931540 2.553083 2.597682 1.557500 2.611807 1.552908 0.000000 9.685830 1.548864 2.451171 2.666907 3.992421 5.267566 3.811710 4.410550 0.000000 10.668877 2.393108 1.555460 3.838359 4.414423 5.939010 2.630587 3.972116 2.509271 0.000000 6.706033 2.543411 3.962374 1.547018 2.544417 3.062504 4.419801 3.941407 3.161521 4.922430 0.000000 10.980996 2.458414 2.475400 3.905335 4.947819 6.384565 3.870438 4.933543 1.570931 1.569306 4.627182 0.000000 4.257604 4.395127 5.342665 2.922606 2.560985 1.542225 5.162905 3.957630 5.442536 6.669879 2.546726 6.790233 0.000000 4.214263 5.075459 5.441134 3.941978 2.553370 1.568755 4.560084 3.142418 6.513162 6.826221 4.324413 7.485731 2.517065 0.000000 9.619990 2.600584 1.553896 3.162922 3.706581 4.842705 2.550715 3.096221 3.055851 2.527208 4.591800 3.117471 5.739611 5.956217 0.000000 5.283173 3.885029 5.135152 2.550920 2.867925 2.552170 5.287516 4.401572 4.647536 6.270632 1.512539 6.107038 1.360839 3.672193 5.633988 0.000000 5.198944 4.602030 4.840580 3.273691 2.595554 1.561352 4.482977 3.037056 5.770054 6.385382 3.977053 6.840583 2.522998 2.559098 4.689256 3.510511 0.000000 2.868015 5.922464 6.830398 4.438681 3.961428 2.613434 6.546169 5.216524 6.932969 8.186671 3.940105 8.308923 1.527724 2.956713 7.138850 2.507200 3.189786 0.000000 2.795224 6.459437 6.912729 5.177633 3.965081 2.621218 6.086124 4.623190 7.818416 8.326929 5.291203 8.902463 2.955698 1.546920 7.303619 4.256844 3.174085 2.534188 0.000000 1.913144 6.671861 7.435575 5.297512 4.409717 3.053559 6.842810 5.462156 7.868741 8.788104 4.959708 9.121073 2.542447 2.530341 7.888080 3.647070 3.795598 1.543538 1.539003 0.000000 8.550977 1.116380 2.144607 2.138734 2.708954 4.191528 2.628019 3.177196 2.154352 2.596465 2.748335 2.790424 4.575485 5.057629 3.515944 4.036950 5.139291 6.075262 6.473809 6.647492 0.000000 7.272422 2.177587 2.880849 1.110167 2.195538 2.823917 3.480970 2.930796 2.941128 4.192477 2.165135 4.177307 3.159171 4.320822 2.846672 2.913327 2.927660 4.553378 5.420104 5.578317 3.068400 0.000000 6.290515 2.779457 3.436977 2.149080 1.115304 2.169373 2.867048 2.163517 4.232345 4.573883 2.671032 5.117326 2.834094 2.630798 4.452454 2.995304 3.516342 4.160613 4.053209 4.382143 2.483175 3.073607 0.000000 8.790003 2.750038 2.176662 3.420840 2.904605 4.362345 1.110649 2.191155 4.043863 2.790507 4.555927 4.022134 5.394441 4.693909 3.503530 5.440306 5.141591 6.766322 6.239110 6.926951 2.393846 4.130651 2.720179 0.000000 9.370456 3.492627 2.203828 4.050194 3.550518 4.795356 1.108863 2.187291 4.635936 2.985841 5.490314 4.420104 6.078130 5.198811 2.771669 6.313031 5.043130 7.392975 6.685235 7.606479 3.663014 4.329976 3.863309 1.783076 0.000000 7.389220 3.410910 2.844753 2.945653 2.194410 2.824974 2.173059 1.105884 4.721035 4.340834 4.373027 5.248833 4.214473 3.522645 2.786171 4.752543 2.633838 5.376512 4.830724 5.741536 3.940207 2.850843 3.084458 3.089303 2.466165 0.000000 6.984185 3.910469 3.502208 3.541958 2.191145 2.852517 2.177597 1.106930 5.426637 4.783714 4.715899 5.874589 4.297728 2.785379 4.093606 4.954864 3.359179 5.359957 4.238418 5.289215 3.942853 3.941349 2.459934 2.486567 2.509204 1.769651 0.000000 9.735449 2.219517 3.416267 3.096289 4.453497 5.638916 4.624023 5.135212 1.104742 3.347897 3.044767 2.233603 5.542720 6.855060 4.145623 4.537619 6.315561 6.978343 8.085473 7.942673 2.425886 3.522763 4.500309 4.664330 5.531163 5.559688 6.090933 0.000000 9.739138 2.197381 2.908318 2.849862 4.307566 5.377814 4.336361 4.734801 1.107170 3.186784 3.346336 2.223086 5.493620 6.771003 2.938665 4.714173 5.612434 6.920114 7.980372 8.004720 3.074246 2.698862 4.775406 4.790466 5.083140 4.804108 5.818218 1.776743 0.000000 11.491779 3.388817 2.229213 4.737659 5.225862 6.703902 3.116127 4.525103 3.407592 1.105810 5.925612 2.235820 7.554381 7.554594 2.672523 7.239515 6.976570 9.052530 9.059108 9.634566 3.679125 4.933363 5.475995 3.405826 3.080245 4.724706 5.273915 4.299397 3.879926 0.000000 10.739365 2.778129 2.191423 4.220610 4.577847 6.153346 2.732191 4.160385 3.090948 1.108017 5.168925 2.212189 6.877935 6.845884 3.472453 6.484335 6.816302 8.379469 8.373670 8.833977 2.507884 4.804502 4.474724 2.439737 3.110227 4.757570 4.792177 3.678907 3.980626 1.783214 0.000000 7.413709 2.898492 4.344199 2.189296 3.499817 3.972348 5.107561 4.771170 2.958282 5.141598 1.108758 4.521874 3.332266 5.337038 4.770342 2.154396 4.622907 4.583833 6.216631 5.782850 3.288316 2.417480 3.738466 5.324706 6.140887 5.059199 5.648213 2.685055 2.893472 6.108936 5.520944 0.000000 7.099608 2.648160 4.141920 2.183931 2.938938 3.673553 4.527495 4.278854 3.223047 4.852628 1.113527 4.544361 3.188246 4.663543 5.079820 2.155110 4.828333 4.513140 5.690066 5.316691 2.400612 3.070756 2.633756 4.394378 5.634677 4.928872 4.949810 2.860091 3.718101 5.929710 4.877036 1.768263 0.000000 11.705174 3.286144 3.089678 4.591291 5.710979 7.069763 4.566165 5.603172 2.219707 2.220784 5.352424 1.105205 7.484955 8.256947 3.216658 6.807802 7.323600 8.981921 9.644716 9.883148 3.814898 4.622300 6.024538 4.887003 4.958054 5.730662 6.587985 2.904237 2.370891 2.414012 3.052786 5.093235 5.414197 0.000000 11.553705 3.154188 3.356602 4.622411 5.630009 7.097117 4.576128 5.706678 2.224892 2.217861 5.107068 1.104978 7.398868 8.117857 4.190500 6.610897 7.712229 8.908979 9.538357 9.677383 3.137456 5.048112 5.607002 4.483342 5.140577 6.156334 6.570101 2.393673 3.017691 2.839947 2.379159 4.984407 4.800306 1.773175 0.000000 4.541217 4.995862 5.474536 4.042503 2.667547 2.188073 4.546580 3.367393 6.442310 6.708656 4.257051 7.365222 2.824829 1.109816 6.257378 3.714580 3.507184 3.363209 2.172377 2.790063 4.736143 4.673543 2.263965 4.414809 5.265308 4.037111 2.951728 6.668138 6.864619 7.510143 6.560266 5.341873 4.325226 8.240479 7.864402 0.000000 4.967839 5.301208 5.345056 4.348139 2.840299 2.200096 4.251727 2.833401 6.801270 6.735176 5.040739 7.594143 3.479161 1.106602 5.781313 4.597902 2.745727 3.963275 2.172716 3.483604 5.320542 4.654691 3.028422 4.456832 4.677830 3.113947 2.184151 7.284054 7.067381 7.334685 6.754989 6.042499 5.385654 8.325509 8.276090 1.780170 0.000000 10.295586 3.548319 2.189883 4.159724 4.443519 5.546266 2.779000 3.485261 4.012008 2.843214 5.637360 3.730754 6.605614 6.492851 1.106736 6.625599 5.280680 7.958877 7.850123 8.594616 4.323083 3.865744 5.159978 3.754946 2.539617 3.069201 4.305898 5.111103 3.944992 2.569462 3.725297 5.868607 6.083564 3.704542 4.747505 6.821111 6.139475 0.000000 8.803402 2.892505 2.228353 2.873720 3.297165 4.139586 2.847926 2.796264 3.546865 3.509846 4.314031 3.995154 5.062834 5.326416 1.103723 5.117660 3.737695 6.365837 6.558341 7.155733 3.872906 2.280540 4.238617 3.886130 3.141889 2.195313 3.797607 4.557424 3.254659 3.756582 4.367742 4.533667 4.997314 4.126018 5.067751 5.792146 5.172432 1.783238 0.000000 10.259741 2.888678 2.213284 3.563832 4.457750 5.555678 3.522112 4.099269 2.751354 2.700906 4.785852 2.753843 6.239559 6.804383 1.104888 5.938566 5.369606 7.643730 8.102584 8.545507 3.881649 3.127605 5.181086 4.357949 3.790609 3.797500 5.139539 3.826839 2.359399 2.788921 3.780167 4.708815 5.290292 2.530892 3.853471 7.095520 6.734909 1.783563 1.780767 0.000000 5.281396 4.764800 6.113119 3.540029 3.959793 3.542160 6.346918 5.500076 5.308023 7.150578 2.234390 6.819694 2.121286 4.512062 6.600705 1.100987 4.410766 2.683608 4.830786 3.894858 4.863065 3.837949 3.983565 6.446111 7.388841 5.842799 6.027764 5.009237 5.328391 8.147324 7.346750 2.493491 2.658358 7.496155 7.232933 4.495165 5.514627 7.625693 6.096564 6.800175 0.000000 5.732233 4.958462 4.856241 3.854391 2.949133 2.219360 4.266944 2.809600 6.210972 6.405251 4.814451 7.080795 3.490881 2.736989 4.617716 4.502695 1.105313 4.104406 3.431696 4.412919 5.482596 3.531200 3.858841 4.998044 4.602442 2.200524 2.924666 6.882146 6.096690 6.861454 6.824044 5.503494 5.583869 7.533953 7.990027 3.727878 2.460728 4.988592 3.682125 5.435491 5.453280 0.000000 4.498377 5.588375 5.922031 4.170275 3.557464 2.219014 5.578052 4.107341 6.682060 7.460167 4.595100 7.838012 2.689394 2.906061 5.713633 3.807431 1.103637 2.796877 2.946395 3.417752 6.108106 3.778738 4.363940 6.200731 6.123578 3.700385 4.309762 7.148521 6.452961 8.060439 7.894028 5.168148 5.478240 8.297229 8.699417 3.927896 3.215418 6.303101 4.715897 6.324928 4.510220 1.777631 0.000000 6.033532 4.190111 4.445993 2.910326 2.774168 2.210823 4.435515 3.217414 5.146857 5.957446 3.693809 6.248669 2.875200 3.524252 4.057189 3.490916 1.104858 3.732324 4.216099 4.636183 4.925948 2.228457 3.825356 5.216074 5.012953 2.657123 3.841234 5.742552 4.818931 6.516985 6.538694 4.115388 4.674241 6.610905 7.178399 4.351070 3.725729 4.736509 3.041172 4.578330 4.369908 1.791336 1.777612 0.000000 3.088215 6.379728 7.460541 4.937832 4.709572 3.545113 7.315556 6.089711 7.224592 8.725916 4.105358 8.677753 2.166997 3.949513 7.815693 2.593103 4.171907 1.106630 3.498511 2.190582 6.486451 5.085249 4.798178 7.471555 8.231063 6.302274 6.302585 7.110819 7.199147 9.649446 8.902967 4.587921 4.590131 9.352867 9.197986 4.168537 5.001185 8.710502 7.090471 8.212843 2.292245 5.147873 3.769564 4.550856 0.000000 2.943132 6.385113 7.166728 4.851424 4.425323 2.955006 6.920741 5.514442 7.352541 8.597755 4.535244 8.727498 2.183918 3.400424 7.242176 3.187592 2.951051 1.109176 2.805220 2.154189 6.700259 4.716143 4.850957 7.294317 7.681048 5.451893 5.685847 7.498609 7.190735 9.386377 8.905574 5.050677 5.280157 9.297759 9.423925 4.072403 4.231738 8.016372 6.351973 7.723943 3.379506 3.846118 2.224861 3.443008 1.776335 0.000000 2.921710 6.854298 7.193663 5.511749 4.380237 2.916607 6.417351 4.881331 8.173311 8.682699 5.751056 9.262874 3.350403 2.196418 7.353617 4.709267 2.881987 2.806934 1.107575 2.172045 7.030714 5.536587 4.714460 6.740335 6.921823 4.836686 4.550638 8.530011 8.202151 9.337450 8.848828 6.581300 6.316692 9.909078 9.992764 3.098194 2.511691 7.846432 6.495144 8.138535 5.288276 3.033252 2.376603 3.930327 3.823204 2.623035 0.000000 2.957034 7.233747 7.604802 6.060132 4.729431 3.564507 6.615880 5.217612 8.651482 8.967537 6.196461 9.650542 3.966200 2.184111 8.084337 5.207128 4.153530 3.497727 1.106352 2.183343 7.134890 6.388038 4.656054 6.657289 7.133502 5.502841 4.626570 8.912588 8.896050 9.676332 8.912405 7.172600 6.469825 10.438260 10.240618 2.484452 2.496618 8.551203 7.394661 8.946681 5.745192 4.221953 3.956286 5.228084 4.345643 3.807044 1.779163 0.000000 2.469138 6.664285 7.521730 5.417566 4.531579 3.454299 6.901777 5.658745 7.856820 8.760156 4.928697 9.077145 2.858436 2.810907 8.175846 3.698171 4.522806 2.188963 2.177219 1.105395 6.461172 5.895823 4.229725 6.810455 7.722847 6.130621 5.446071 7.822065 8.125948 9.665510 8.679769 5.808026 5.052738 9.923100 9.519622 2.614685 3.806798 8.907468 7.562304 8.832762 3.862245 5.129304 4.336053 5.323844 2.504887 3.077560 3.085925 2.493348 0.000000 1.386801 8.751523 9.691391 7.332883 6.718658 5.364905 9.242367 7.886517 9.754038 11.003306 6.637575 11.136895 4.424175 5.008619 10.087700 5.150294 5.882723 2.980940 3.806537 2.480727 8.728764 7.527823 6.661015 9.306633 10.048919 8.109619 7.767448 9.655114 9.799441 11.900611 11.065345 7.226422 6.964469 11.869783 11.633513 5.175480 5.918360 10.867838 9.311207 10.621456 4.862834 6.593892 5.214492 6.565454 2.676896 3.226439 4.069681 4.086182 2.697140 0.000000 C19H30S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.26829999999984 AuxInfo=1/0/N:15,17,12,9,16,11,19,8,10,7,14,18,13,20,4,2,5,3,6,1/CRV:5.3,13.3/rA:50SCCCCCCCCCCCC3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s3;s5s7;s2;s3;s4;s9s10;s6;s6;s3;s11s13;s6;s13;s14;s1s18s19;s2;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8566744 0.1489548 0.1368208 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 83130 LenC2= 15307 LenP2D= 48774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.65D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 254 254 255 255 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1138.50167281502 -1138.61547934766 -0.113806532640 -1138.93584719640 -0.320367848740 -1138.93185079143 0.003996404968 -1138.94774577283 -0.015894981400 -1138.95001710767 -0.002271334840 -1138.95005868229 -0.000041574617 -1138.95006208282 -0.000003400533 -1138.95019809098 -0.000136008157 -1138.95019896324 -0.000000872255 -1138.95019893039 0.000000032848 -1138.95019902797 -0.000000097583 -1138.95019903002 -0.000000002055 -1138.95019903023 -0.000000000204 -1138.95019903026 -0.000000000027 -1138.95019903028 -0.000000000024 -1138.95019903 16 1.133690013756e+03 -6.267802778784e+03 2.193163717673e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645291. IVT= 237790 IEndB= 237790 NGot= 939524096 MDV= 289611226 LenX= 289611226 LenY= 289538961 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523324 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659421959. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 2.49D+02 5.86D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 2.42D+01 1.56D+00. 150 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 8.45D-02 3.16D-02. 150 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 2.26D-05 3.25D-04. 63 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 1.58D-09 2.07D-06. 3 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 9.78D-14 2.77D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 666 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.655 -5.534 200.236 4.680 -1.685 157.900 378.848 -21.108 358.942 13.046 -9.998 295.612 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6229.100S 2018-02-15T10:37:36.000+01:00 -88.06657 -9.93123 -9.91246 -9.89797 -9.89780 -9.89612 -9.89604 -9.89431 -9.89241 -9.89189 -9.88982 -9.88908 -9.88690 -9.88600 -9.88414 -9.88396 -9.88292 -9.88181 -9.88008 -9.87566 -7.66857 -5.69187 -5.68723 -5.67712 -0.78383 -0.76767 -0.73493 -0.70886 -0.69534 -0.68231 -0.65576 -0.64018 -0.63526 -0.60939 -0.60310 -0.59561 -0.56390 -0.54106 -0.53277 -0.50372 -0.49743 -0.48975 -0.46866 -0.44105 -0.42493 -0.42114 -0.41238 -0.40892 -0.39536 -0.39197 -0.38716 -0.37637 -0.37031 -0.36859 -0.35716 -0.35163 -0.34486 -0.34255 -0.33432 -0.32967 -0.32836 -0.32309 -0.31606 -0.31048 -0.30663 -0.29928 -0.29432 -0.28900 -0.28613 -0.28039 -0.27591 -0.27090 -0.26616 -0.26565 -0.25892 -0.25544 -0.23803 -0.23063 -0.20043 -0.19228 -0.01533 0.01101 0.03216 0.07024 0.07770 0.08403 0.08949 0.09468 0.09905 0.10171 0.10787 0.11154 0.11449 0.12122 0.12683 0.12843 0.13353 0.13661 0.13828 0.14235 0.14352 0.14973 0.15160 0.15421 0.15721 0.16021 0.16619 0.17475 0.17914 0.18171 0.18749 0.18867 0.19417 0.19799 0.20282 0.20520 0.20727 0.21073 0.21605 0.22138 0.22851 0.23303 0.23758 0.24079 0.24716 0.25256 0.25644 0.26176 0.26228 0.26954 0.27414 0.28103 0.29181 0.29851 0.30109 0.30556 0.31119 0.31393 0.32523 0.32893 0.34189 0.34463 0.35403 0.35638 0.36474 0.36924 0.37447 0.38762 0.38969 0.39509 0.39937 0.40500 0.41036 0.42624 0.42865 0.43582 0.43752 0.44410 0.45026 0.45587 0.46392 0.46579 0.47738 0.48877 0.49368 0.49790 0.50826 0.51087 0.51803 0.52919 0.53746 0.54443 0.54902 0.56637 0.57252 0.58432 0.58582 0.59604 0.60486 0.61463 0.62578 0.63649 0.65039 0.67242 0.67350 0.70588 0.71997 0.74305 0.75414 0.76332 0.77003 0.80808 0.84064 0.86921 0.89034 0.89463 0.90488 0.92066 0.92606 0.94257 0.95519 0.96595 0.97766 0.98001 0.99923 1.00872 1.01965 1.02186 1.03209 1.03765 1.04841 1.08010 1.08832 1.09528 1.10154 1.11369 1.11661 1.12778 1.14113 1.14224 1.14698 1.16042 1.17186 1.18726 1.19266 1.19647 1.21076 1.22686 1.25169 1.26487 1.27818 1.29818 1.31845 1.33782 1.34967 1.37502 1.40530 1.45009 1.45086 1.47485 1.50470 1.54411 1.63195 1.64816 5.12904 5.16780 5.21062 7.37757 22.41663 22.51852 22.55352 22.60480 22.60714 22.61584 22.63599 22.64756 22.65787 22.66585 22.67883 22.69383 22.70780 22.71532 22.72268 22.74583 22.76141 22.78419 22.80093 191.60929 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 S C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.031054 -0.099714 0.445294 -0.176658 -0.082861 0.270268 -0.532811 -0.539421 -0.565425 -0.566149 -0.499514 -0.421907 0.483736 -0.515402 -0.821105 -0.486234 -0.830789 -0.570877 -0.377323 -0.513765 0.189247 0.242880 0.190880 0.197843 0.203701 0.226933 0.210918 0.211366 0.227358 0.217018 0.213925 0.220110 0.213057 0.213708 0.208944 0.207888 0.216281 0.213972 0.226291 0.229719 0.208266 0.223423 0.225459 0.226142 0.216939 0.233229 0.221877 0.224174 0.274701 0.095463 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S C C C C C C C C C C C C C C C C C C C 0.064410 0.089533 0.445294 0.066222 0.108019 0.270268 -0.131267 -0.101569 -0.126701 -0.135206 -0.066347 0.000745 0.483736 -0.091233 -0.151124 -0.277968 -0.155765 -0.120709 0.068728 -0.239064 0.00000 -8.56899976e-01 2.23819789e-01 -1.92194197e-01 2.74654588e+02 -5.53429266e+00 2.00236200e+02 4.68026576e+00 -1.68501058e+00 1.57900475e+02 -14.2024 -0.0014 -0.0011 0.0010 5.7089 10.0774 38.3104 53.3443 79.8789 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.0398 53.2797 79.8297 117.2768 121.4708 135.5035 169.6268 188.0107 196.7604 201.1602 219.7014 224.9842 228.6362 256.1176 260.6680 277.2342 291.7122 300.7977 314.2805 348.2738 366.4189 405.9043 417.0970 427.0976 437.8542 445.1376 453.7881 505.6463 525.0811 561.6102 583.4404 606.1588 626.4623 682.8416 705.3995 724.0822 739.5153 788.5148 801.3304 808.8171 820.9822 830.4426 846.1094 875.2127 881.4120 883.0295 896.5531 911.3187 934.9777 939.2843 954.1690 954.8696 979.5087 989.0569 1002.0135 1012.9190 1020.9892 1024.8759 1027.2244 1044.8055 1071.3823 1080.5450 1085.3803 1116.5965 1120.3274 1131.1039 1135.7188 1139.4100 1140.7145 1158.6587 1173.1430 1177.4011 1188.5684 1193.1240 1199.2180 1209.7544 1213.8569 1228.5439 1246.9840 1250.6735 1262.4557 1264.4922 1275.5666 1289.2814 1291.2362 1293.5357 1298.8901 1312.2052 1320.8894 1322.6135 1327.2673 1330.4211 1337.7048 1340.7192 1342.2533 1352.9790 1362.2432 1367.7453 1383.3455 1391.4613 1454.2758 1457.1005 1458.8711 1459.7207 1463.7525 1468.7745 1471.1753 1473.9112 1481.3836 1485.0241 1488.5467 1489.7237 1498.8324 1681.0066 2431.0198 2903.7611 2918.9046 2929.4112 2953.7897 2963.8224 2966.8615 2971.9247 2977.5408 2978.5252 2980.6485 2983.8306 2988.1158 2988.5447 2998.8521 3007.3303 3013.3778 3017.0722 3031.7514 3035.1390 3036.1463 3043.6787 3046.4811 3052.9976 3064.2533 3068.9234 3070.1466 3076.8972 3078.3226 3084.2348 4.9529 3.0440 3.9909 3.3039 1.8418 2.6943 1.3623 1.2229 2.6872 2.3630 1.5926 2.5581 2.0492 2.6061 2.1597 2.0716 2.5158 2.4654 2.7070 2.4164 2.9124 2.8241 2.9587 3.0929 2.5184 2.9099 2.8088 2.3309 2.7747 3.6208 3.3229 3.1653 3.0025 3.5809 3.2439 1.8633 1.8881 1.7393 1.9909 1.3428 1.7584 1.9020 1.9233 1.9027 1.7804 1.6010 2.6533 1.9454 1.7989 1.6864 1.7414 1.7651 1.9190 2.1939 2.0940 2.9394 2.0187 1.7436 1.6993 1.9305 2.4684 1.7204 2.5176 1.9342 1.8018 2.2238 1.9023 1.6794 1.6601 1.9064 1.7671 1.4121 1.8594 1.4936 1.8886 1.8086 1.3434 1.5246 1.3677 1.3685 1.3706 1.3008 1.4300 1.3655 1.3267 1.3877 1.4993 1.7539 1.3788 1.4759 1.3728 1.3765 1.4760 1.5645 1.4405 1.4013 1.4956 1.5151 1.2442 1.2016 1.0884 1.0784 1.0794 1.0778 1.0764 1.0769 1.0840 1.0819 1.0708 1.0739 1.0577 1.0883 1.0596 7.7752 1.0383 1.0804 1.0810 1.0663 1.0601 1.0640 1.0798 1.0599 1.0514 1.0403 1.0467 1.0617 1.0615 1.0617 1.0918 1.0646 1.0973 1.0873 1.0969 1.1005 1.0998 1.1009 1.1005 1.1011 1.0983 1.0992 1.1035 1.0906 1.0971 1.0970 0.0042 0.0051 0.0150 0.0268 0.0160 0.0291 0.0231 0.0255 0.0613 0.0563 0.0453 0.0763 0.0631 0.1007 0.0865 0.0938 0.1261 0.1314 0.1575 0.1727 0.2304 0.2741 0.3033 0.3324 0.2845 0.3397 0.3408 0.3511 0.4507 0.6729 0.6664 0.6852 0.6943 0.9837 0.9510 0.5756 0.6084 0.6372 0.7532 0.5176 0.6983 0.7728 0.8112 0.8587 0.8149 0.7355 1.2566 0.9519 0.9266 0.8766 0.9341 0.9482 1.0848 1.2644 1.2387 1.7769 1.2398 1.0791 1.0565 1.2416 1.6694 1.1835 1.7474 1.4209 1.3325 1.6763 1.4457 1.2846 1.2728 1.5079 1.4329 1.1534 1.5476 1.2527 1.6003 1.5595 1.1663 1.3558 1.2530 1.2612 1.2871 1.2255 1.3709 1.3373 1.3033 1.3681 1.4903 1.7793 1.4174 1.5212 1.4249 1.4355 1.5562 1.6569 1.5290 1.5113 1.6352 1.6699 1.4028 1.3707 1.3562 1.3490 1.3536 1.3531 1.3588 1.3688 1.3823 1.3847 1.3845 1.3953 1.3808 1.4230 1.4025 12.9450 3.6155 5.3673 5.4266 5.3911 5.4495 5.5069 5.5998 5.5155 5.4920 5.4374 5.4791 5.5692 5.5841 5.5867 5.7849 5.6726 5.8707 5.8314 5.9402 5.9728 5.9734 6.0087 6.0178 6.0470 6.0761 6.0994 6.1281 6.0832 6.1253 6.1483 0.2400 0.0094 0.4534 0.1954 0.0019 0.1330 2.1834 13.6760 1.5472 9.7088 0.8358 0.1008 0.7522 0.3257 0.5406 1.8512 1.6376 1.5427 0.3124 0.1511 1.2111 0.4729 0.9007 1.1028 1.1273 0.9533 0.1661 0.1213 0.5960 1.8956 0.7558 3.6887 0.7983 6.1856 9.0956 3.2163 3.8484 5.2913 5.3633 5.2682 11.2424 2.8967 3.7540 2.7834 2.3309 0.6987 1.7338 6.3857 3.3953 1.2970 5.6079 8.2574 8.8815 0.8952 2.4686 3.9187 6.3370 6.5415 0.9281 1.8538 3.8417 3.7529 2.7018 7.4735 2.4393 1.3518 0.3583 0.9476 7.8254 12.3159 0.7289 2.2842 7.5933 1.4436 2.4146 5.1488 0.6652 3.2132 2.2904 3.9173 0.9488 0.2798 0.0367 4.4366 3.1679 1.1821 0.2699 1.5577 4.0426 0.5120 1.2771 0.3402 0.8315 2.9906 0.6858 0.5297 3.4235 4.4182 13.7040 29.3997 7.8959 7.6577 4.8564 0.4128 1.5375 4.9172 19.2638 1.3904 29.7725 1.5600 1.1895 9.2004 6.6381 4.0155 33.8648 13.3295 15.9483 35.8032 41.6657 18.4970 30.4773 17.9107 42.5166 15.1495 30.3436 34.1910 50.6026 0.1688 43.9360 64.4648 35.2436 9.0605 47.2821 34.9595 10.2043 44.2568 20.2970 58.8659 40.0812 31.6832 81.2307 34.5053 60.6614 37.7629 16 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.05 0.21 -0.02 0.00 -0.01 0.01 0.00 0.05 0.01 0.02 -0.10 -0.01 0.01 -0.11 -0.01 0.02 -0.10 -0.03 0.01 -0.02 0.00 0.01 -0.11 0.00 -0.01 0.07 -0.04 -0.02 0.16 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